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{
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{
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"structure_string": "Sm12 Ga20 O48\n1.0\n-6.283298 6.283298 6.283298\n6.283298 -6.283298 6.283298\n6.283298 6.283298 -6.283298\nSm Ga O\n12 20 48\ndirect\n0.875000 0.750000 0.625000 Sm\n0.875000 0.625000 0.250000 Sm\n0.625000 0.875000 0.750000 Sm\n0.250000 0.875000 0.625000 Sm\n0.750000 0.625000 0.875000 Sm\n0.625000 0.250000 0.875000 Sm\n0.125000 0.250000 0.375000 Sm\n0.125000 0.375000 0.750000 Sm\n0.375000 0.125000 0.250000 Sm\n0.750000 0.125000 0.375000 Sm\n0.250000 0.375000 0.125000 Sm\n0.375000 0.750000 0.125000 Sm\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.750000 0.375000 0.625000 Ga\n0.125000 0.875000 0.250000 Ga\n0.250000 0.125000 0.875000 Ga\n0.375000 0.625000 0.750000 Ga\n0.375000 0.250000 0.625000 Ga\n0.875000 0.125000 0.750000 Ga\n0.625000 0.375000 0.250000 Ga\n0.750000 0.875000 0.125000 Ga\n0.250000 0.625000 0.375000 Ga\n0.625000 0.750000 0.375000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.582231 0.904182 0.379071 O\n0.379071 0.582231 0.904182 O\n0.296840 0.321951 0.917769 O\n0.474889 0.595818 0.178049 O\n0.321951 0.904182 0.025111 O\n0.120929 0.025111 0.203160 O\n0.379071 0.296840 0.474889 O\n0.904182 0.379071 0.582231 O\n0.178049 0.203160 0.582231 O\n0.474889 0.379071 0.296840 O\n0.904182 0.025111 0.321951 O\n0.595818 0.917769 0.120929 O\n0.917769 0.120929 0.595818 O\n0.296840 0.474889 0.379071 O\n0.582231 0.178049 0.203160 O\n0.203160 0.582231 0.178049 O\n0.025111 0.321951 0.904182 O\n0.917769 0.296840 0.321951 O\n0.025111 0.203160 0.120929 O\n0.821951 0.796840 0.417769 O\n0.178049 0.474889 0.595818 O\n0.595818 0.178049 0.474889 O\n0.203160 0.120929 0.025111 O\n0.120929 0.595818 0.917769 O\n0.417769 0.095818 0.620929 O\n0.620929 0.417769 0.095818 O\n0.703160 0.678049 0.082231 O\n0.525111 0.404182 0.821951 O\n0.678049 0.095818 0.974889 O\n0.879071 0.974889 0.796840 O\n0.620929 0.703160 0.525111 O\n0.095818 0.620929 0.417769 O\n0.879071 0.404182 0.082231 O\n0.796840 0.879071 0.974889 O\n0.404182 0.821951 0.525111 O\n0.678049 0.082231 0.703160 O\n0.821951 0.525111 0.404182 O\n0.974889 0.796840 0.879071 O\n0.082231 0.703160 0.678049 O\n0.974889 0.678049 0.095818 O\n0.796840 0.417769 0.821951 O\n0.417769 0.821951 0.796840 O\n0.703160 0.525111 0.620929 O\n0.082231 0.879071 0.404182 O\n0.404182 0.082231 0.879071 O\n0.095818 0.974889 0.678049 O\n0.525111 0.620929 0.703160 O\n0.321951 0.917769 0.296840 O\n",
"nsites": 80,
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"elements": [
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"volume": 992.2542419378365,
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"formula_full": "Sm12 Ga20 O48",
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"energy": -588.74368233,
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"spacegroup": 230
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{
"id": "mp-1069250",
"created_at": "2022-09-04T14:40:14.336771Z",
"structure_string": "Hg1 N1 Cl3\n1.0\n4.130240 0.000000 0.000000\n0.000000 4.130240 0.000000\n0.000000 0.000000 8.011948\nHg N Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 N\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.706638 Cl\n0.000000 0.000000 0.293362 Cl\n",
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"elements": [
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"density": 3.8994691757749895,
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"volume": 136.67487918840337,
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"formula_full": "Hg1 N1 Cl3",
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"formula_anonymous": "ABC3",
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{
"id": "mp-774172",
"created_at": "2022-09-04T14:40:56.102329Z",
"structure_string": "Mn6 O2 F10\n1.0\n3.538257 -10.176750 0.000000\n3.538257 10.176750 0.000000\n0.000000 0.000000 3.245860\nMn O F\n6 2 10\ndirect\n0.000000 0.000000 0.000000 Mn\n0.172476 0.827524 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.347853 0.652147 0.000000 Mn\n0.652147 0.347853 0.000000 Mn\n0.827524 0.172476 0.500000 Mn\n0.593907 0.406093 0.500000 O\n0.406093 0.593907 0.500000 O\n0.066589 0.933411 0.500000 F\n0.307982 0.307982 0.000000 F\n0.364313 0.027171 0.000000 F\n0.692018 0.692018 0.000000 F\n0.027171 0.364313 0.000000 F\n0.277949 0.722051 0.500000 F\n0.722051 0.277949 0.500000 F\n0.635687 0.972829 0.000000 F\n0.972829 0.635687 0.000000 F\n0.933411 0.066589 0.500000 F\n",
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"elements": [
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],
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"volume": 233.7535741275381,
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"formula_full": "Mn6 O2 F10",
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"energy": -133.34710317,
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},
{
"id": "mp-1040135",
"created_at": "2022-09-04T14:41:00.538913Z",
"structure_string": "Li1 Mg30 B1 O32\n1.0\n8.447660 0.000000 0.000000\n0.000000 8.447660 0.000000\n0.000000 0.000000 8.519478\nLi Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.249205 0.249205 0.000000 Mg\n0.249205 0.750795 0.000000 Mg\n0.750795 0.249205 0.000000 Mg\n0.750795 0.750795 0.000000 Mg\n0.249170 0.249170 0.500000 Mg\n0.249170 0.750830 0.500000 Mg\n0.750830 0.249170 0.500000 Mg\n0.750830 0.750830 0.500000 Mg\n0.000000 0.246857 0.247068 Mg\n0.000000 0.753143 0.247068 Mg\n0.500000 0.254115 0.250607 Mg\n0.500000 0.745885 0.250607 Mg\n0.000000 0.246857 0.752932 Mg\n0.000000 0.753143 0.752932 Mg\n0.500000 0.254115 0.749393 Mg\n0.500000 0.745885 0.749393 Mg\n0.246857 0.000000 0.247068 Mg\n0.254115 0.500000 0.250607 Mg\n0.753143 0.000000 0.247068 Mg\n0.745885 0.500000 0.250607 Mg\n0.246857 0.000000 0.752932 Mg\n0.254115 0.500000 0.749393 Mg\n0.753143 0.000000 0.752932 Mg\n0.745885 0.500000 0.749393 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.254461 O\n0.000000 0.500000 0.244708 O\n0.500000 0.000000 0.244708 O\n0.500000 0.500000 0.253022 O\n0.000000 0.000000 0.745539 O\n0.000000 0.500000 0.755292 O\n0.500000 0.000000 0.755292 O\n0.500000 0.500000 0.746978 O\n0.250738 0.250738 0.248447 O\n0.250738 0.749262 0.248447 O\n0.749262 0.250738 0.248447 O\n0.749262 0.749262 0.248447 O\n0.250738 0.250738 0.751553 O\n0.250738 0.749262 0.751553 O\n0.749262 0.250738 0.751553 O\n0.749262 0.749262 0.751553 O\n0.000000 0.262043 0.000000 O\n0.000000 0.737957 0.000000 O\n0.500000 0.293196 0.000000 O\n0.500000 0.706804 0.000000 O\n0.000000 0.251916 0.500000 O\n0.000000 0.748084 0.500000 O\n0.500000 0.249728 0.500000 O\n0.500000 0.750272 0.500000 O\n0.262043 0.000000 0.000000 O\n0.293196 0.500000 0.000000 O\n0.737957 0.000000 0.000000 O\n0.706804 0.500000 0.000000 O\n0.251916 0.000000 0.500000 O\n0.249728 0.500000 0.500000 O\n0.748084 0.000000 0.500000 O\n0.750272 0.500000 0.500000 O\n",
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{
"id": "mp-1247594",
"created_at": "2022-09-04T14:40:24.647946Z",
"structure_string": "Sr2 Ca6 Mn8 O20\n1.0\n8.014487 -0.052721 0.148491\n-0.052222 7.729478 0.077376\n0.149779 0.076540 7.743293\nSr Ca Mn O\n2 6 8 20\ndirect\n0.248306 0.235118 0.245650 Sr\n0.758945 0.261266 0.274613 Sr\n0.269257 0.294293 0.716091 Ca\n0.261518 0.715332 0.250062 Ca\n0.260876 0.753851 0.691628 Ca\n0.732678 0.241816 0.746709 Ca\n0.743356 0.742470 0.283132 Ca\n0.717323 0.728635 0.748253 Ca\n0.026755 0.999013 0.967132 Mn\n0.998214 0.002568 0.525331 Mn\n0.004316 0.487611 0.995214 Mn\n0.003426 0.512746 0.497170 Mn\n0.486640 0.989474 0.004038 Mn\n0.507192 0.004136 0.497734 Mn\n0.502162 0.498578 0.986691 Mn\n0.503664 0.507029 0.504837 Mn\n0.894844 0.960732 0.784228 O\n0.965066 0.533820 0.236104 O\n0.054644 0.526599 0.749649 O\n0.508333 0.052724 0.247415 O\n0.525853 0.954872 0.752792 O\n0.461041 0.547619 0.745433 O\n0.226060 0.946115 0.061430 O\n0.235285 0.036885 0.563443 O\n0.256755 0.500351 0.042856 O\n0.272815 0.472751 0.454067 O\n0.778412 0.979743 0.438888 O\n0.753854 0.486182 0.955439 O\n0.739156 0.538990 0.509559 O\n0.990968 0.221045 0.037945 O\n0.970008 0.258349 0.516280 O\n0.052239 0.762766 0.471836 O\n0.489366 0.245061 0.957523 O\n0.532840 0.259604 0.532095 O\n0.541407 0.740591 0.058340 O\n0.476426 0.751266 0.450394 O\n",
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"formula_full": "Sr2 Ca6 Mn8 O20",
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"energy": -277.52948414,
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{
"id": "mp-541763",
"created_at": "2022-09-04T14:40:33.008989Z",
"structure_string": "Mn5 As4 H22 O26\n1.0\n-6.879261 0.000000 0.000000\n-0.757808 7.887019 0.000000\n-1.654851 1.544620 -10.381135\nMn As H O\n5 4 22 26\ndirect\n0.000000 0.000000 0.000000 Mn\n0.601757 0.081706 0.593746 Mn\n0.398243 0.918294 0.406254 Mn\n0.893376 0.363969 0.430492 Mn\n0.106624 0.636031 0.569508 Mn\n0.404117 0.377410 0.361038 As\n0.595883 0.622590 0.638962 As\n0.923419 0.962155 0.327103 As\n0.076581 0.037845 0.672897 As\n0.204371 0.190884 0.293758 H\n0.795629 0.809116 0.706242 H\n0.528987 0.276232 0.787522 H\n0.471013 0.723768 0.212478 H\n0.382669 0.125169 0.826627 H\n0.617331 0.874831 0.173373 H\n0.742830 0.527898 0.219161 H\n0.257170 0.472102 0.780839 H\n0.898974 0.664603 0.220943 H\n0.101026 0.335397 0.779057 H\n0.331179 0.999199 0.102341 H\n0.668821 0.000801 0.897659 H\n0.248864 0.196047 0.062034 H\n0.751136 0.803953 0.937966 H\n0.824806 0.329730 0.008805 H\n0.175194 0.670270 0.991195 H\n0.891164 0.229155 0.142319 H\n0.108836 0.770845 0.857681 H\n0.669651 0.523164 0.884903 H\n0.330349 0.476836 0.115097 H\n0.900761 0.530257 0.869449 H\n0.099239 0.469743 0.130551 H\n0.354580 0.185685 0.299748 O\n0.645420 0.814315 0.700252 O\n0.489935 0.515393 0.224156 O\n0.510065 0.484607 0.775844 O\n0.175891 0.444804 0.440778 O\n0.824109 0.555196 0.559222 O\n0.585416 0.318416 0.460409 O\n0.414584 0.681584 0.539591 O\n0.917712 0.882082 0.176377 O\n0.082288 0.117918 0.823623 O\n0.689466 0.951358 0.423930 O\n0.310534 0.048642 0.576070 O\n0.981112 0.181654 0.292113 O\n0.018888 0.818346 0.707887 O\n0.110403 0.846651 0.410714 O\n0.889597 0.153349 0.589286 O\n0.521755 0.147631 0.793279 O\n0.478245 0.852369 0.206721 O\n0.878975 0.538527 0.238485 O\n0.121025 0.461473 0.761515 O\n0.250843 0.077350 0.043884 O\n0.749157 0.922650 0.956116 O\n0.851003 0.213422 0.058770 O\n0.148997 0.786578 0.941230 O\n0.779161 0.538669 0.932792 O\n0.220839 0.461331 0.067208 O\n",
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{
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{
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{
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"structure_string": "Ho2 Sn2 Au2\n1.0\n2.350182 -4.070635 0.000000\n2.350182 4.070635 0.000000\n0.000000 0.000000 7.432292\nHo Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.750146 Ho\n0.000000 0.000000 0.250146 Ho\n0.333333 0.666667 0.476483 Sn\n0.666667 0.333333 0.976483 Sn\n0.333333 0.666667 0.079471 Au\n0.666667 0.333333 0.579471 Au\n",
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{
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"structure_string": "Fe4 Sb4 P8 O32\n1.0\n0.335042 6.456724 4.881413\n0.318085 -6.442284 4.863413\n10.204730 0.014237 0.653193\nFe Sb P O\n4 4 8 32\ndirect\n0.081910 0.329695 0.219945 Fe\n0.918111 0.670450 0.780115 Fe\n0.581982 0.829631 0.219887 Fe\n0.417957 0.170469 0.780147 Fe\n0.575980 0.324094 0.298661 Sb\n0.076006 0.824136 0.298704 Sb\n0.423989 0.675968 0.701332 Sb\n0.923953 0.175944 0.701263 Sb\n0.328084 0.078160 0.103812 P\n0.828133 0.578224 0.103792 P\n0.671918 0.921802 0.896179 P\n0.171828 0.421736 0.896203 P\n0.774901 0.025445 0.395096 P\n0.274962 0.525473 0.395099 P\n0.225132 0.974566 0.604893 P\n0.725069 0.474541 0.604910 P\n0.677193 0.928754 0.044589 O\n0.177004 0.428611 0.044624 O\n0.322811 0.071228 0.955405 O\n0.822957 0.571339 0.955377 O\n0.481406 0.230883 0.127865 O\n0.981456 0.730899 0.127912 O\n0.518572 0.769083 0.872140 O\n0.018499 0.269058 0.872075 O\n0.434284 0.684329 0.363285 O\n0.934227 0.184318 0.363392 O\n0.565751 0.315703 0.636700 O\n0.065804 0.815688 0.636596 O\n0.269298 0.017212 0.458390 O\n0.769138 0.517112 0.458391 O\n0.730720 0.982769 0.541600 O\n0.230904 0.482888 0.541620 O\n0.151386 0.091587 0.172776 O\n0.651409 0.591672 0.172688 O\n0.339143 0.900898 0.173852 O\n0.839107 0.400933 0.173855 O\n0.660895 0.099057 0.826114 O\n0.160886 0.599031 0.826141 O\n0.848598 0.908336 0.827229 O\n0.348547 0.408266 0.827321 O\n0.803460 0.871200 0.317315 O\n0.303418 0.371170 0.317342 O\n0.622140 0.055517 0.316669 O\n0.122117 0.555494 0.316754 O\n0.196569 0.128816 0.682670 O\n0.696607 0.628844 0.682664 O\n0.377884 0.944483 0.683336 O\n0.877891 0.444488 0.683274 O\n",
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]
}